1-[(1'R,6'R,8'S)-1-ethyl-11'-oxa-3'-azaspiro[piperidine-4,4'-tricyclo[6.2.1.01,6]undecan]-9'-en-3'-yl]ethan-1-one

• ChemBase ID: 188984
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C2(C[C@H]3[C@@]4(C1)O[C@@H](C=C4)C3)CCN(CC2)CC)C(=O)C
• Canonical SMILES: CCN1CCC2(CC1)C[C@@H]1C[C@H]3O[C@@]1(CN2C(=O)C)C=C3
• InChI: InChI=1S/C17H26N2O2/c1-3-18-8-6-16(7-9-18)11-14-10-15-4-5-17(14,21-15)12-19(16)13(2)20/h4-5,14-15H,3,6-12H2,1-2H3/t14-,15+,17+/m0/s1
• InChIKey: ILVPOFGJZSFGPB-ZMSDIMECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1'R,6'R,8'S)-1-ethyl-11'-oxa-3'-azaspiro[piperidine-4,4'-tricyclo[6.2.1.0^1,^6]undecan]-9'-en-3'-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1'R,6'R,8'S)-1-ethyl-11'-oxa-3'-azaspiro[piperidine-4,4'-tricyclo[6.2.1.0^1,^6]undecan]-9'-en-3'-yl]ethanone

Database IDs

• PubChem SID: 164244894
• PubChem CID: 875878

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.7264874
• LogD (pH = 7.4): -1.0584573
• Log P: 0.37370208
• Molar Refractivity: 83.2527 cm^3
• Polarizability: 32.310776 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds